2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid

C7H3F6NO2 — CID 173091300

IUPAC2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid
SMILESN#CC(C(=O)O)=C(F)C(F)(CF)C(F)(F)F
InChIInChI=1S/C7H3F6NO2/c8-2-6(10,7(11,12)13)4(9)3(1-14)5(15)16/h2H2,(H,15,16)
InChIKeyAFRGKKNOAOJIRG-UHFFFAOYSA-N
MW247.09 g/mol
LogP2.06
Rot. Bonds3

About 2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid

2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid (PubChem CID 173091300) has the molecular formula C7H3F6NO2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid
PubChem CID173091300
Molecular FormulaC7H3F6NO2
Molecular Weight247.09 g/mol
Exact Mass247.01
IUPAC Name2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid
SMILESN#CC(C(=O)O)=C(F)C(F)(CF)C(F)(F)F
InChIInChI=1S/C7H3F6NO2/c8-2-6(10,7(11,12)13)4(9)3(1-14)5(15)16/h2H2,(H,15,16)
InChIKeyAFRGKKNOAOJIRG-UHFFFAOYSA-N
XLogP2.06
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid?
The IUPAC name of 2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid (CID 173091300) is 2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid.
What is the SMILES notation for 2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid?
The canonical SMILES for 2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid is N#CC(C(=O)O)=C(F)C(F)(CF)C(F)(F)F.
What is the InChIKey of 2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid?
The InChIKey is AFRGKKNOAOJIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F6NO2/c8-2-6(10,7(11,12)13)4(9)3(1-14)5(15)16/h2H2,(H,15,16).
What are the key properties of 2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid?
2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid has a molecular weight of 247.09 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid is sourced from PubChem (CID 173091300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).